Theoretical Studies of the Reaction Mechanisms of CH_3S+NO_2  

作　　者：ShaoKunWANG JianHuaZHOU 等 

机构地区：[1]SchoolofChemistryandChemicalEngineering,ShandongUniversity,Jinan250100 [2]DepartmentofChemicalEngineering,ShandongInstituteofLightIndustry,Jinan250100

出　　处：《Chinese Chemical Letters》2002年第8期805-808,共4页中国化学快报（英文版）

基　　金：We are grateful for the financial support from the research fund for the doctoral program of higher education of China.

摘　　要：The potential energy surface for the CH3S + NO2 reaction has been studied using the ab initio G3 (MP2) method. A variety of possible complexes and saddle points along the minimum energy reaction paths have been characterized at UMP2 (full)/6-31G(d) level. The calculations reveal dominating reaction mechanisms of the title reaction: CH3S + NO2 firstly produce intermediate CH3SONO, then break up into CH3SO + NO. The results are valuable to understand the atmospheric sulfur compounds oxidation mechanism.The potential energy surface for the CH3S + NO2 reaction has been studied using the ab initio G3 (MP2) method. A variety of possible complexes and saddle points along the minimum energy reaction paths have been characterized at UMP2 (full)/6-31G(d) level. The calculations reveal dominating reaction mechanisms of the title reaction: CH3S + NO2 firstly produce intermediate CH3SONO, then break up into CH3SO + NO. The results are valuable to understand the atmospheric sulfur compounds oxidation mechanism.

关 键 词：Ab initio reaction mechanism methylthiyl  radical (CH3S). 

分 类 号：O613.61[理学—无机化学] O623[理学—化学]